3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione

C21H22N2O3 — CID 5302094

IUPAC3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione
SMILESCc1ccc(OCCn2cc(C)c(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-16-8-10-19(11-9-16)26-13-12-22-14-17(2)20(24)23(21(22)25)15-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3
InChIKeyBUQDLBJJNRCSNP-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.75
Rot. Bonds6

About 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione

3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 5302094) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione
PubChem CID5302094
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione
SMILESCc1ccc(OCCn2cc(C)c(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-16-8-10-19(11-9-16)26-13-12-22-14-17(2)20(24)23(21(22)25)15-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3
InChIKeyBUQDLBJJNRCSNP-UHFFFAOYSA-N
XLogP2.75
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione (CID 5302094) is 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione is Cc1ccc(OCCn2cc(C)c(=O)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is BUQDLBJJNRCSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-16-8-10-19(11-9-16)26-13-12-22-14-17(2)20(24)23(21(22)25)15-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione?
3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 350.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 5302094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).